Austalide H (CHEM024180)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:32:45 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024180
Identification
Common NameAustalide H
ClassSmall Molecule
DescriptionAustalide H is a mycotoxin of the food storage mould (Aspergillus ustus
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acidHMDB
Chemical FormulaC26H36O8
Average Molecular Mass476.559 g/mol
Monoisotopic Mass476.241 g/mol
CAS Registry Number96817-10-6
IUPAC Namemethyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate
Traditional Namemethyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate
SMILESCOC(=O)CCC1(C)C2CC3=C(OC2(C)CC(O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC
InChI IdentifierInChI=1S/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3
InChI KeyLQLBJBHPDHBGLH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Isobenzofuranone
  • Phthalide
  • Isocoumaran
  • Anisole
  • Alkyl aryl ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Benzenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Methyl ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP2.62ALOGPS
logP2.29ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.01 m³·mol⁻¹ChemAxon
Polarizability51.58 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9133800000-85d7513dc2691b41a050Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-8201079000-b57eeebf34e0b7f6b477Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0030900000-67fb7127ae7d71da6b09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0063900000-34db0cf5f2e1d6db7b42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q1-1694200000-9872e6f760ba5ab80873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-951ea274b12a09da1c2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1011900000-20ca2dd2f1ece82a78eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5944500000-49451406abc4d0ef6baeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0002900000-8afdd03f9e4143943af0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-1029400000-92025cb6e6c93216216cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9002000000-2143dea99e5ee5314b36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0000900000-51a2402e71496eaf8f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-5009800000-8936f8e21cc9360b4134Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0008900000-b96a489994a85eb50928Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030153
FooDB IDFDB001962
Phenol Explorer IDNot Available
KNApSAcK IDC00054600
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29814869
ChEBI IDNot Available
PubChem Compound ID75368790
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.